CHEBI:139739 - bhas#20-CoA

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This entity has been annotated by a third party. If you would like more information added to this entry, please contact ChEBI via email or GitHub.
ChEBI Name bhas#20-CoA
ChEBI ID CHEBI:139739
Definition CoA ester of bhas#20
Stars This entity has been manually annotated by a third party.
Submitter Michael Witting
Supplier Information
Download Molfile XML SDF
Formula C39H68N7O22P3S
Net Charge 0
Average Mass 1111.980
Monoisotopic Mass 1111.33510
InChI InChI=1S/C39H68N7O22P3S/c1-22(64-38-26(49)17-25(48)23(2)65-38)10-8-6-5-7-9-11-24(47)16-29(51)72-15-14-41-28(50)12-13-42-36(54)33(53)39(3,4)19-63-71(60,61)68-70(58,59)62-18-27-32(67-69(55,56)57)31(52)37(66-27)46-21-45-30-34(40)43-20-44-35(30)46/h20-27,31-33,37-38,47-49,52-53H,5-19H2,1-4H3,(H,41,50)(H,42,54)(H,58,59)(H,60,61)(H2,40,43,44)(H2,55,56,57)/t22-,23+,24-,25-,26-,27-,31-,32-,33+,37-,38-/m1/s1
InChIKey IHZFDLUHVLMDSE-XRJSQUDDSA-N
SMILES C[C@H](CCCCCCC[C@@H](O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)N2C=NC3=C(N)N=CN=C23)O[C@@H]4O[C@@H](C)[C@H](O)C[C@H]4O
ChEBI Ontology
Outgoing bhas#20-CoA (CHEBI:139739) is a organic molecular entity (CHEBI:50860)